Solvation of cytosine and thymine using a combined Discrete/SCRF model

被引：69

作者：

Alemán, C ^{[1
]}

机构：

[1] Univ Politecn Catalunya, ETS Engn Ind Barcelona, Dept Engn Quim, E-08028 Barcelona, Spain

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00173-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The solvation of cytosine and thymine has been investigated using a combined Discrete/SCRF model. Four cytosine-H2O complexes, one cytosine-5H(2)O complex and two thymine-H2O complexes were obtained from geometry optimizations at the HF/6-31G(d) level. The PCM self-consistent reaction-field were applied to such complexes in order to investigate the effects of the explicit water on the free energy of solvation and on the electronic structure of the solute. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：461 / 470

页数：10

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